Materials Data on SbS2NCl8 by Materials Project

Abstract

SbCl6NS2Cl2 is Modderite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four NS2Cl2 clusters and four SbCl6 clusters. In each NS2Cl2 cluster, N1+ is bonded in a distorted bent 150 degrees geometry to two S2+ atoms. Both N–S bond lengths are 1.54 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a distorted water-like geometry to one N1+ and one Cl1- atom. The S–Cl bond length is 2.03 Å. In the second S2+ site, S2+ is bonded in a distorted water-like geometry to one N1+ and one Cl1- atom. The S–Cl bond length is 2.01 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2+ atom. In each SbCl6 cluster, Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.40–2.43 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.